smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCC(C)NCCCCOc1ccc(Br)cc1.O=C(O)C(=O)O | {
"ESOL (logS)": -9.703332800000002,
"LogP": 3.1518000000000006,
"Molecular Weight": 390.2740000000001,
"QED": 0.4662975538523714
} | C16H24BrNO5 | ['[4*]C(C)CC', '[5*]N[5*]', '[4*]CCCC[4*]', '[3*]O[3*]', '[16*]c1ccc(Br)cc1', 'O=C(O)C(=O)O'] | [['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1', ['3', '16']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']]] |
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O | {
"ESOL (logS)": -26.30266179999999,
"LogP": -6.687700000000016,
"Molecular Weight": 1132.2440000000001,
"QED": 0.017329334769510703
} | C49H77N15O16 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']... |
C[C@@H]1C[NH+]2CCC[C@@H]2CN1C(=O)C[C@@H]1CCCC[C@@H]1[NH3+] | {
"ESOL (logS)": -2.5237288000000015,
"LogP": -0.5447999999999957,
"Molecular Weight": 281.4439999999999,
"QED": 0.7013948240358673
} | C16H31N3O+2 | ['[5*]N1C[C@H]2CCC[NH+]2C[C@H]1C', '[1*]C(=O)C[8*]', '[15*][C@@H]1CCCC[C@@H]1[NH3+]'] | [['[1*]C(=O)C[8*]', '[5*]N1C[C@H]2CCC[NH+]2C[C@H]1C', ['1', '5']], ['[1*]C(=O)C[8*]', '[15*][C@@H]1CCCC[C@@H]1[NH3+]', ['8', '15']]] |
CCn1ccc2ccc(NC(=O)C3CCCN3C(=O)C(C)C)cc21 | {
"ESOL (logS)": -6.611474600000001,
"LogP": 3.2467000000000015,
"Molecular Weight": 327.42800000000005,
"QED": 0.9370222514796217
} | C19H25N3O2 | ['[8*]CC', '[9*]n1ccc2ccc([16*])cc21', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C(=O)C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)C', '[5*]N1CCCC1[13*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1ccc2ccc([16*])cc21', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[8*]CC', '[9*]n1ccc2ccc([16*])cc21', ['8', '9']]] |
O=C(O)Cc1ccc(Cn2c(=O)c3cc(Br)ccc3n(C(c3ccccc3)c3ccccc3)c2=O)cc1 | {
"ESOL (logS)": -11.368097600000002,
"LogP": 5.238800000000005,
"Molecular Weight": 555.4280000000001,
"QED": 0.29807973616213473
} | C30H23BrN2O4 | ['[8*]CC(=O)O', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1c(=O)c2cc(Br)ccc2n([9*])c1=O', '[8*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1c(=O)c2cc(Br)ccc2n([9*])c1=O', ['8', '9']], ['[8*]C([8*])[8*]', '[9*]n1c(=O)c2cc(Br)ccc2n([9*])c1=O', ['8', '9']], ['[8*]CC(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C([8*])[8*]', '[16*]... |
COc1cccc([C@H]2C(C(=O)C3=C(C)N=N[C@@H]3C)=C([O-])C(=O)N2CCN2CCOCC2)c1 | {
"ESOL (logS)": -7.987025400000001,
"LogP": 1.2225,
"Molecular Weight": 439.4920000000003,
"QED": 0.6324218543495154
} | C23H27N4O5- | ['[3*]OC', '[16*]c1cccc([16*])c1', '[10*]N1C(=O)C([O-])=C(C(=O)C2=C(C)N=N[C@@H]2C)[C@@H]1[13*]', '[4*]CC[8*]', '[5*]N1CCOCC1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC[8*]', '[10*]N1C(=O)C([O-])=C(C(=O)C2=C(C)N=N[C@@H]2C)[C@@H]1[13*]', ['8', '10']], ['[10*]N1C(=O)C([O-])=C(C(=O)C2=C(C)N=N[C@@H]2C)[C@@H]1[13*]', '[16*]c1cccc([16*])c1', ['13', '16']]] |
Cn1cc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)cn1 | {
"ESOL (logS)": -1.8381674000000001,
"LogP": -0.9301999999999992,
"Molecular Weight": 263.25699999999995,
"QED": 0.757479934185427
} | C11H13N5O3 | ['[16*]c1cnn(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc(=O)n(C)c(=O)n1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(=O)n(C)c(=O)n1C', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cnn(C)c1', ['6', '16']]] |
O=C(c1cccc(NCc2ncc(-c3ccccc3)o2)c1)N1CCOCC1 | {
"ESOL (logS)": -7.5556284000000025,
"LogP": 3.4261000000000017,
"Molecular Weight": 363.41700000000026,
"QED": 0.7522152226146723
} | C21H21N3O3 | ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnc([14*])o1', '[16*]c1ccccc1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cnc([14*])o1', ['8', '14']], ['[14*]c1cnc([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
CNC(=O)NC1CCC(NC(=O)c2ccc(SC)cc2)C(NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)C1 | {
"ESOL (logS)": -10.1455706,
"LogP": 2.5042,
"Molecular Weight": 580.633,
"QED": 0.2083689280151755
} | C26H31F3N6O4S | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCC([15*])C([15*])C1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[11*]SC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(N)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCC([15*])C([15*])C1', ['5', '15']... |
COc1ccc(C(=O)/C(=C/N(C)C)S(=O)(=O)c2ccccc2)cc1 | {
"ESOL (logS)": -7.827128,
"LogP": 2.7548000000000012,
"Molecular Weight": 345.42,
"QED": 0.5949407164023075
} | C18H19NO4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[6*]C(=O)/C(=C/N(C)C)S(=O)(=O)c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)/C(=C/N(C)C)S(=O)(=O)c1ccccc1', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1c(Cl)cccc1NC(=O)c1cc(F)ccc1N | {
"ESOL (logS)": -5.065899400000001,
"LogP": 3.622020000000002,
"Molecular Weight": 278.714,
"QED": 0.8244720541946173
} | C14H12ClFN2O | ['[16*]c1cccc(Cl)c1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)ccc1N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc(F)ccc1N', ['6', '16']]] |
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C/C(=N\O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | {
"ESOL (logS)": -10.273915200000006,
"LogP": 7.037000000000008,
"Molecular Weight": 413.6460000000003,
"QED": 0.38807662513499935
} | C27H43NO2 | ['[8*][C@H](C)CCCC(C)C', '[15*][C@H]1CC[C@H]2[C@@H]3C/C(=N\\O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C'] | [['[8*][C@H](C)CCCC(C)C', '[15*][C@H]1CC[C@H]2[C@@H]3C/C(=N\\O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C', ['8', '15']]] |
COc1cccc(-c2cn(CNC(C)=O)oc2=O)c1 | {
"ESOL (logS)": -4.792657999999999,
"LogP": 1.2104999999999997,
"Molecular Weight": 262.26499999999993,
"QED": 0.8984191918841824
} | C13H14N2O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[9*]n1cc([16*])c(=O)o1', '[5*]NC[8*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]NC[8*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]NC[8*]', '[9*]n1cc([16*])c(=O)o1', ['8', '9']], ['[16*]c1cccc([16*])c1', '[9*]n1cc([16*])c(=O)o1', ['16', '16']]] |
O=C(NCCCN1CCCC1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2 | {
"ESOL (logS)": -11.524039200000004,
"LogP": 5.8673000000000055,
"Molecular Weight": 506.0710000000002,
"QED": 0.4080571030168109
} | C28H28ClN3O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCCC1', '[8*]CN1C(=O)c2ccccc2Sc2ccc([16*])cc21', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[1*]C([6*])=O', '[8*]CN1C(=O)c2ccccc2Sc2ccc([16*])cc21', ['6', '16']], ['[8*]CN1C(=O)c2ccccc2Sc2ccc([16*])cc21', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CC(C(=O)NCc1ccc(C(F)(F)F)nc1SCCCN1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1 | {
"ESOL (logS)": -13.844068000000004,
"LogP": 4.608900000000004,
"Molecular Weight": 562.6550000000003,
"QED": 0.23625701466722607
} | C24H30F4N4O3S2 | ['[1*]C(=O)C([8*])C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([16*])c([14*])n1', '[8*]C(F)(F)F', '[11*]S[11*]', '[4*]CCC[4*]', '[5*]N1CCCC1', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[4*]CCC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])c([14... |
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nccnc6[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 | {
"ESOL (logS)": -8.714819200000006,
"LogP": 6.204900000000007,
"Molecular Weight": 506.73100000000034,
"QED": 0.47666906942609055
} | C32H46N2O3 | ['[15*][C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)Cc5nccnc5[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[15*][C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)Cc5nccnc5[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', ['6', '15']]] |
COc1ccc(-c2cnnn2-c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)cc1 | {
"ESOL (logS)": -10.454162200000006,
"LogP": 4.369800000000004,
"Molecular Weight": 517.6110000000003,
"QED": 0.3902323336544266
} | C27H27N5O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1nncc1[14*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[9*]n1nncc1[14*]', '[16*]c1ccc([16*])cc1', ... |
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)C | {
"ESOL (logS)": -9.528978400000003,
"LogP": 2.665300000000001,
"Molecular Weight": 411.5870000000002,
"QED": 0.5334794667935774
} | C22H41N3O4 | ['[5*]NC', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N([5*])C', '[4*][C@H](C=[7*])C(C)C', '[7*]=C(C)C(=O)O'] | [['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]NC', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C=[7*])C(C)C', '[5*]N([5*])C', ['4', '5']], ['[4*][C@H](C=[7*])C(C)... |
N#Cc1ccc(C2(C(=O)OCCN3CCC(c4ccccc4)CC3)CCCC2)cc1 | {
"ESOL (logS)": -9.531250000000004,
"LogP": 4.792880000000005,
"Molecular Weight": 402.53800000000024,
"QED": 0.6519012433825564
} | C26H30N2O2 | ['[16*]c1ccc(C#N)cc1', '[15*]C1([15*])CCCC1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCC([15*])CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCC1', ['6', '15']], ['[15*]C1([15*])CCCC1', '[16*]c1ccc(C#N)cc1', ['15', '16']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccccc1', ['15', '16']]] |
CCCCCNC(=O)[C@H](C)Nc1ccc(Br)cc1 | {
"ESOL (logS)": -8.9382988,
"LogP": 3.555900000000001,
"Molecular Weight": 313.23900000000003,
"QED": 0.7558643421284748
} | C14H21BrN2O | ['[4*]CCCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1', ['5', '16']]] |
O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1ccc(OC(F)F)cc1 | {
"ESOL (logS)": -11.226144600000001,
"LogP": 5.049400000000002,
"Molecular Weight": 432.42300000000006,
"QED": 0.3986024350999795
} | C21H15F3N2O3S | ['[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc([16*])cc1', '[3*]OC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[4*]CC([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[11*]S[11*]... |
CCc1nc(SC)ncc1C(=O)NCc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -6.6570094000000015,
"LogP": 2.4196,
"Molecular Weight": 331.3970000000001,
"QED": 0.6699148640379722
} | C16H17N3O3S | ['[8*]CC', '[14*]c1ncc([16*])c([14*])n1', '[11*]SC', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c([14*])n1', ['6', '16']], ['[8*]CC', '[14*]c1ncc([16*])c([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']], ['[11*]SC', '[14*]c1ncc([16*])c([14*])n1', ['11', '14']]] |
CCC(=O)Nc1ccc(Cl)c(NC(=O)NCc2ccccc2C)c1 | {
"ESOL (logS)": -8.074876600000001,
"LogP": 4.318620000000002,
"Molecular Weight": 345.83000000000004,
"QED": 0.7548956479706909
} | C18H20ClN3O2 | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1C'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8',... |
C=CCOc1ccc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC | {
"ESOL (logS)": -8.927140200000004,
"LogP": 4.001400000000003,
"Molecular Weight": 417.4610000000002,
"QED": 0.565750307371871
} | C25H23NO5 | ['[4*]CC=C', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[1*]C(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1[15*]', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1[15*]', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1[15*]', '[16*]c1ccc([16*])c([16*])c1', ['15', '16']]... |
Cc1ccnc(NC(c2ccc(Cl)cc2Cl)c2ccc3cccnc3c2O)c1 | {
"ESOL (logS)": -8.823720400000003,
"LogP": 6.1521200000000045,
"Molecular Weight": 410.30400000000014,
"QED": 0.42362075923644843
} | C22H17Cl2N3O | ['[14*]c1cc(C)ccn1', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccc(Cl)cc1Cl', '[16*]c1ccc2cccnc2c1O'] | [['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccc2cccnc2c1O', ['8', '16']]] |
CCOc1cc(C)ccc1NC(=O)NCCCO | {
"ESOL (logS)": -6.643847399999999,
"LogP": 1.8976199999999994,
"Molecular Weight": 252.31399999999996,
"QED": 0.6771019992647128
} | C13H20N2O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCCO'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']]] |
CCCCN(C(=O)C(C)C)c1nc(C)co1 | {
"ESOL (logS)": -6.479120400000001,
"LogP": 2.772120000000001,
"Molecular Weight": 224.30399999999997,
"QED": 0.7722021565437935
} | C12H20N2O2 | ['[4*]CCCC', '[5*]N([5*])[5*]', '[1*]C(=O)C(C)C', '[14*]c1nc(C)co1'] | [['[1*]C(=O)C(C)C', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc(C)co1', ['5', '14']]] |
CO/N=C(\C(=O)Nc1cncs1)c1csc(N)n1 | {
"ESOL (logS)": -4.6344256,
"LogP": 1.1710000000000003,
"Molecular Weight": 283.338,
"QED": 0.6474135480320028
} | C9H9N5O2S2 | ['[1*]C(=O)/C(=N\\OC)c1csc(N)n1', '[5*]N[5*]', '[14*]c1cncs1'] | [['[1*]C(=O)/C(=N\\OC)c1csc(N)n1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cncs1', ['5', '14']]] |
CC(C)OC(=O)Cn1c(-c2cccs2)noc1=O | {
"ESOL (logS)": -4.956754800000001,
"LogP": 1.5164,
"Molecular Weight": 268.29400000000004,
"QED": 0.7857742111023789
} | C11H12N2O4S | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1c([14*])noc1=O', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])noc1=O', ['8', '9']], ['[9*]n1c([14*])noc1=O', '[14*]c1cccs1', ['14', '14']]] |
O=C(/C=C/c1ccc2nccnc2c1)c1ccccc1 | {
"ESOL (logS)": -5.697152200000001,
"LogP": 3.525900000000002,
"Molecular Weight": 260.29600000000005,
"QED": 0.5341914417041845
} | C17H12N2O | ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc2nccnc2c1', '[16*]c1ccccc1'] | [['[6*]C(=O)C=[7*]', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc2nccnc2c1', ['7', '7']]] |
CC(=O)c1cn(S(=O)(=O)c2ccc(Br)cc2)c2ccccc12 | {
"ESOL (logS)": -6.562473400000002,
"LogP": 3.8434000000000026,
"Molecular Weight": 378.24700000000007,
"QED": 0.6510175732258325
} | C16H12BrNO3S | ['[6*]C(C)=O', '[16*]c1cn(S(=O)(=O)c2ccc(Br)cc2)c2ccccc12'] | [['[6*]C(C)=O', '[16*]c1cn(S(=O)(=O)c2ccc(Br)cc2)c2ccccc12', ['6', '16']]] |
CCCCCCC(C)(C)c1cc(OCCCBr)c2c(c1)OC(C)(C)c1cn(CC)nc1-2 | {
"ESOL (logS)": -15.557245800000008,
"LogP": 7.609300000000009,
"Molecular Weight": 491.51400000000024,
"QED": 0.23977529303228876
} | C26H39BrN2O2 | ['[8*]C(C)(C)CCCCCC', '[9*]n1cc2c(n1)-c1c([16*])cc([16*])cc1OC2(C)C', '[3*]O[3*]', '[4*]CCCBr', '[8*]CC'] | [['[3*]O[3*]', '[4*]CCCBr', ['3', '4']], ['[3*]O[3*]', '[9*]n1cc2c(n1)-c1c([16*])cc([16*])cc1OC2(C)C', ['3', '16']], ['[8*]CC', '[9*]n1cc2c(n1)-c1c([16*])cc([16*])cc1OC2(C)C', ['8', '9']], ['[8*]C(C)(C)CCCCCC', '[9*]n1cc2c(n1)-c1c([16*])cc([16*])cc1OC2(C)C', ['8', '16']]] |
C=C(C)[C@@H]1CC[C@]2([C@H]3CO3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 | {
"ESOL (logS)": -8.605712800000008,
"LogP": 7.40370000000001,
"Molecular Weight": 454.7390000000003,
"QED": 0.348046967767295
} | C31H50O2 | ['[15*][C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', '[13*][C@H]1CO1'] | [['[13*][C@H]1CO1', '[15*][C@]12CC[C@@H](C(=C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2', ['13', '15']]] |
COc1cc(COc2ccccc2NC(C)=O)ccc1SC | {
"ESOL (logS)": -8.409277000000003,
"LogP": 3.954500000000003,
"Molecular Weight": 317.4100000000001,
"QED": 0.8194591046037322
} | C17H19NO3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(C)=O', '[11*]SC'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[11*]SC', '[16*]c1ccc... |
O=C(C1CC=CCC1)N1CCC(Oc2ccccn2)CC1 | {
"ESOL (logS)": -5.406376000000002,
"LogP": 2.8077000000000014,
"Molecular Weight": 286.37500000000006,
"QED": 0.8024345972350079
} | C17H22N2O2 | ['[1*]C([6*])=O', '[15*]C1CC=CCC1', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccccn1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[1*]C([6*])=O', '[15*]C1CC=CCC1', ['6', '15']]] |
CCCC(C(=O)Nc1cccc(N)c1)n1c(C)cccc1=O | {
"ESOL (logS)": -6.712975400000001,
"LogP": 2.718820000000001,
"Molecular Weight": 299.374,
"QED": 0.8333297054961325
} | C17H21N3O2 | ['[1*]C(=O)C([8*])CCC', '[5*]N[5*]', '[16*]c1cccc(N)c1', '[9*]n1c(C)cccc1=O'] | [['[1*]C(=O)C([8*])CCC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(N)c1', ['5', '16']], ['[1*]C(=O)C([8*])CCC', '[9*]n1c(C)cccc1=O', ['8', '9']]] |
OC(CCc1ccc(I)cc1)Cn1ccnc1 | {
"ESOL (logS)": -6.9607980000000005,
"LogP": 2.4814,
"Molecular Weight": 342.18000000000006,
"QED": 0.8482020851826348
} | C13H15IN2O | ['[8*]CCC(O)C[8*]', '[16*]c1ccc(I)cc1', '[9*]n1ccnc1'] | [['[8*]CCC(O)C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]CCC(O)C[8*]', '[16*]c1ccc(I)cc1', ['8', '16']]] |
CC(C)(C)c1nnc(SCC(=O)c2ccc(F)cc2)n1N | {
"ESOL (logS)": -5.7641734,
"LogP": 2.4034999999999997,
"Molecular Weight": 308.382,
"QED": 0.5331955889904751
} | C14H17FN4OS | ['[8*]C(C)(C)C', '[14*]c1nnc([14*])n1N', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccc(F)cc1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[8*]C(C)(C)C', '[14*]c1nnc([14*])n1N', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']]] |
Cc1ccc(C2CC2C(=O)NCCc2cccnc2)s1 | {
"ESOL (logS)": -6.8874496,
"LogP": 2.913920000000001,
"Molecular Weight": 286.4,
"QED": 0.9179916640183051
} | C16H18N2OS | ['[14*]c1ccc(C)s1', '[15*]C1CC1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[4*]CC[8*]', '[16*]c1cccnc1', ['8', '16']], ['[14*]c1ccc(C)s1', '[15*]C1CC1[15*]', ['14', '15']]] |
Fc1ccc(CNC2CN3CCC2CC3)cc1 | {
"ESOL (logS)": -4.580756599999999,
"LogP": 2.0095,
"Molecular Weight": 234.31799999999996,
"QED": 0.860365378311949
} | C14H19FN2 | ['[16*]c1ccc(F)cc1', '[4*]C[8*]', '[5*]N[5*]', '[15*]C1CN2CCC1CC2'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CN2CCC1CC2', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Nc1nc(Nc2cccc(F)c2)nc2ccccc12 | {
"ESOL (logS)": -4.4501226,
"LogP": 3.0947000000000013,
"Molecular Weight": 254.26799999999997,
"QED": 0.7372138006121115
} | C14H11FN4 | ['[14*]c1nc(N)c2ccccc2n1', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[5*]N[5*]', '[14*]c1nc(N)c2ccccc2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']]] |
Cc1ccc(C)c(CC(=O)Oc2cccc(C(N)=O)c2)c1 | {
"ESOL (logS)": -5.8994046,
"LogP": 2.55044,
"Molecular Weight": 283.327,
"QED": 0.6921973867161298
} | C17H17NO3 | ['[16*]c1cc(C)ccc1C', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[6*]C(N)=O'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cc(C)ccc1C', ['8', '16']]] |
CC(=O)N1CCC(C(=O)NC(C)c2ccc(C)cc2)CC1 | {
"ESOL (logS)": -5.181377800000001,
"LogP": 2.430720000000001,
"Molecular Weight": 288.3910000000001,
"QED": 0.9283938855157418
} | C17H24N2O2 | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc(C)cc1'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C([8*])C', '[16*]c1ccc(C)cc1', ['8', '16']]] |
NC(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1 | {
"ESOL (logS)": -6.325037600000002,
"LogP": 3.157000000000002,
"Molecular Weight": 279.698,
"QED": 0.934518607789866
} | C14H11ClFNO2 | ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1Cl'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1Cl', ['8', '16']]] |
COc1cc(NC(=O)c2ccc(OC(C)=O)cc2)c(OC)cc1Cl | {
"ESOL (logS)": -7.539498000000002,
"LogP": 3.5348000000000024,
"Molecular Weight": 349.7700000000001,
"QED": 0.6598845136014735
} | C17H16ClNO5 | ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(C)=O', '[3*]OC'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['5', '16']], ['[1*... |
COc1ccc(OCC(=O)N2CCCCC2)c(C(C)=O)c1 | {
"ESOL (logS)": -6.5244844,
"LogP": 2.2891000000000004,
"Molecular Weight": 291.347,
"QED": 0.7810567776981543
} | C16H21NO4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCC1', '[6*]C(C)=O'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
CCCNC(=O)COc1ccc2cc(C(O)(C(F)(F)F)C(F)(F)F)c(O)cc2c1 | {
"ESOL (logS)": -8.825453,
"LogP": 3.7626000000000026,
"Molecular Weight": 425.32500000000005,
"QED": 0.6162426010610252
} | C18H17F6NO4 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc2cc([16*])c(O)cc2c1', '[8*]C(O)(C(F)(F)F)C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2cc([16*])c(O)cc2c1', ['3', '16']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[8*]C(O)(C(F)(F)F)C(F)(F)F', '[16*]c1ccc2cc([16*])c(O)cc2c1', ['8', '16']]] |
Cc1cc(Cl)ccc1OC(=O)Cn1cc(Br)ccc1=O | {
"ESOL (logS)": -6.0092172,
"LogP": 3.1782200000000014,
"Molecular Weight": 356.603,
"QED": 0.6267397707631115
} | C14H11BrClNO3 | ['[16*]c1ccc(Cl)cc1C', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[9*]n1cc(Br)ccc1=O'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1C', ['3', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc(Br)ccc1=O', ['8', '9']]] |
COCCOc1cc2c(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)ncnc2cc1OC.Cl | {
"ESOL (logS)": -12.805385600000005,
"LogP": 5.807200000000005,
"Molecular Weight": 544.0080000000003,
"QED": 0.2510896500832831
} | C26H30ClN5O6 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cc([14*])on1', '[8*]C(C)(C)C', '[3*]OC', 'Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '14']], ['[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[3*]O[3*]', '[16*]c1... |
COc1ccc(C(=O)CC2(OC)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1 | {
"ESOL (logS)": -8.130751400000001,
"LogP": 4.068800000000002,
"Molecular Weight": 380.22700000000003,
"QED": 0.7947354600910099
} | C18H15Cl2NO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C1(CC([6*])=O)C(=O)Nc2c(Cl)ccc(Cl)c21', '[3*]OC'] | [['[3*]OC', '[4*]C1(CC([6*])=O)C(=O)Nc2c(Cl)ccc(Cl)c21', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C1(CC([6*])=O)C(=O)Nc2c(Cl)ccc(Cl)c21', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCCO)CC(=O)NO | {
"ESOL (logS)": -10.7429424,
"LogP": 0.5243000000000004,
"Molecular Weight": 379.45700000000016,
"QED": 0.2055391200596348
} | C19H29N3O5 | ['[5*]NC', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@H](CCCCCO)CC(=O)NO'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)[C@H](CCCCCO)CC(=O)NO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
N#Cc1ccc2ncc(CN3CCOC4(CCC4)C3)n2c1 | {
"ESOL (logS)": -3.975905799999999,
"LogP": 1.96088,
"Molecular Weight": 282.34699999999987,
"QED": 0.8446790199516045
} | C16H18N4O | ['[14*]c1cnc2ccc(C#N)cn12', '[4*]C[8*]', '[5*]N1CCOC2(CCC2)C1'] | [['[4*]C[8*]', '[5*]N1CCOC2(CCC2)C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc2ccc(C#N)cn12', ['8', '14']]] |
CCn1c(=O)c2ccccc2n(CC(=O)Oc2ccccc2)c1=O | {
"ESOL (logS)": -5.541764199999999,
"LogP": 1.7886999999999997,
"Molecular Weight": 324.336,
"QED": 0.5417804956402424
} | C18H16N2O4 | ['[8*]CC', '[9*]n1c(=O)c2ccccc2n([9*])c1=O', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[8*]CC', '[9*]n1c(=O)c2ccccc2n([9*])c1=O', ['8', '9']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c2ccccc2n([9*])c1=O', ['8', '9']]] |
O=S(=O)(C1CCCCC1)N1CC(c2nc(-c3ccco3)no2)C1 | {
"ESOL (logS)": -6.0024052,
"LogP": 2.3913,
"Molecular Weight": 337.40100000000007,
"QED": 0.8507922205590336
} | C15H19N3O4S | ['[12*]S(=O)(=O)C1CCCCC1', '[5*]N1CC([15*])C1', '[14*]c1noc([14*])n1', '[14*]c1ccco1'] | [['[5*]N1CC([15*])C1', '[12*]S(=O)(=O)C1CCCCC1', ['5', '12']], ['[14*]c1noc([14*])n1', '[14*]c1ccco1', ['14', '14']], ['[14*]c1noc([14*])n1', '[5*]N1CC([15*])C1', ['14', '15']]] |
Cl.O=C(NCCCNc1c2c(nc3ccccc13)CCCC2)c1ccc(F)cc1 | {
"ESOL (logS)": -9.607423800000003,
"LogP": 4.906500000000004,
"Molecular Weight": 413.92400000000026,
"QED": 0.5645483552398108
} | C23H25ClFN3O | ['Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[16*]c1c2c(nc3ccccc13)CCCC2', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c2c(nc3ccccc13)CCCC2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](C(=O)Nc3ccc(-c4cn(CCCN5CCN(c6cc7c(cc6F)c(=O)c(C(=O)O)cn7C6CC6)CC5)nn4)cc3)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O | {
"ESOL (logS)": -14.20237199999999,
"LogP": -5.291000000000018,
"Molecular Weight": 1142.2100000000003,
"QED": 0.04424640942306899
} | C51H72FN13O16 | ['[8*]CN', '[13*][C@@H]1O[C@H]([13*])[C@H](N)[C@@H](O)[C@@H]1O', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]1O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1cc([14*])nn1', '[4*]CCC[8*]', '[5*]N1CCN([5*])CC1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])cc21', '[6*]C(=O)O', '[15*]C1CC1', '[3*]O[3*... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H](N)[C@@H](O)[C@@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1N', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([1... |
O=C(NCc1cccc(C(F)(F)F)c1)C1CC=CC1 | {
"ESOL (logS)": -5.668763200000001,
"LogP": 3.2878000000000016,
"Molecular Weight": 269.26599999999996,
"QED": 0.8381405521444631
} | C14H14F3NO | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[15*]C1CC=CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC=CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COC(=O)c1ccc(Oc2ccc(NC(C)=O)cc2)cc1C(=O)OC | {
"ESOL (logS)": -7.1032920000000015,
"LogP": 3.0105000000000013,
"Molecular Weight": 343.3350000000001,
"QED": 0.839331250994925
} | C18H17NO6 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(C)=O', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16... |
C[C@H]1CCC[C@](CNC2=[NH+]CCCCC2)([NH+](C)C)C1 | {
"ESOL (logS)": -3.2794332000000015,
"LogP": -0.2774999999999965,
"Molecular Weight": 267.46099999999996,
"QED": 0.6454466890556131
} | C16H33N3+2 | ['[15*]C1([15*])CCC[C@H](C)C1', '[4*]C[8*]', '[5*]NC1=[NH+]CCCCC1', '[5*][NH+](C)C'] | [['[15*]C1([15*])CCC[C@H](C)C1', '[5*][NH+](C)C', ['4', '5']], ['[4*]C[8*]', '[5*]NC1=[NH+]CCCCC1', ['4', '5']], ['[4*]C[8*]', '[15*]C1([15*])CCC[C@H](C)C1', ['8', '15']]] |
Cc1ccc(CN2CCCn3nnc(COCC4CC4)c3C2)s1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -8.796975600000003,
"LogP": 3.6138200000000023,
"Molecular Weight": 446.4950000000002,
"QED": 0.7302807211126946
} | C19H25F3N4O3S | ['[14*]c1ccc(C)s1', '[4*]C[8*]', '[5*]N1CCCn2nnc([14*])c2C1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', 'O=C(O)C(F)(F)F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCCn2nnc([14*])c2C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']], ['[4*]C[8*]', '[5*]N1CCCn2nnc([14*])c2C1', ['8', '14']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
Cc1nn(C)cc1C(=O)Nc1cc(Oc2ccc(Cl)cc2)cc([N+](=O)[O-])c1 | {
"ESOL (logS)": -8.207002600000003,
"LogP": 4.334720000000003,
"Molecular Weight": 386.7950000000001,
"QED": 0.5191665206098404
} | C18H15ClN4O4 | ['[16*]c1cn(C)nc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc([16*])cc([N+](=O)[O-])c1', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([N+](=O)[O-])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([N+](=O)[O-])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cn(C)nc1C', ['6', '16']]] |
Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5ccc(O)c(CN6CCC(N(C)C)CC6)c5)c34)n(-c3ccccc3)c(=O)c12 | {
"ESOL (logS)": -11.968170200000005,
"LogP": 5.136620000000004,
"Molecular Weight": 617.7580000000004,
"QED": 0.21499962824060048
} | C35H39N9O2 | ['[9*]n1c([14*])nn2ccc(C)c2c1=O', '[4*][C@H]([8*])C', '[5*]N[5*]', '[14*]c1ncnc2[nH]cc([16*])c12', '[16*]c1ccc(O)c([16*])c1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[5*]N(C)C', '[16*]c1ccccc1'] | [['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2[nH]cc([16*])c12', ['5', '14']], ['[5*]N(C)C', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*][C@H]([8*])C', '[9*]n1c([14*])nn2ccc(C)c2c1=O', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(O)c([16*])c1', ['... |
CC1=N[C@@]2(N=C1N)c1cc(Br)ccc1C[C@]21CC[C@@H](O)CC1 | {
"ESOL (logS)": -3.524010200000003,
"LogP": 2.9110000000000014,
"Molecular Weight": 362.27100000000024,
"QED": 0.7450599023815336
} | C17H20BrN3O | ['CC1=N[C@@]2(N=C1N)c1cc(Br)ccc1C[C@]21CC[C@@H](O)CC1'] | [] |
Cn1cc(Nc2ncnc3sc4c(c23)CCCC4)cn1 | {
"ESOL (logS)": -4.547067200000001,
"LogP": 3.047200000000001,
"Molecular Weight": 285.376,
"QED": 0.7859909046517926
} | C14H15N5S | ['[16*]c1cnn(C)c1', '[5*]N[5*]', '[14*]c1ncnc2sc3c(c12)CCCC3'] | [['[5*]N[5*]', '[14*]c1ncnc2sc3c(c12)CCCC3', ['5', '14']], ['[5*]N[5*]', '[16*]c1cnn(C)c1', ['5', '16']]] |
O=C(NCc1cccc(O)c1)c1cccc(Br)c1 | {
"ESOL (logS)": -5.637546800000001,
"LogP": 3.0847000000000016,
"Molecular Weight": 306.159,
"QED": 0.9153013316459031
} | C14H12BrNO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(O)c1', '[16*]c1cccc(Br)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(Br)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(O)c1', ['8', '16']]] |
CC(=O)S[C@@H](C(=O)c1ccc(Br)cc1)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O | {
"ESOL (logS)": -8.5112862,
"LogP": 2.9918000000000005,
"Molecular Weight": 442.33100000000024,
"QED": 0.6815728662607953
} | C18H20BrNO5S | ['[11*]SC(C)=O', '[1*]C(=O)[C@H](C)[C@@H]([4*])C([6*])=O', '[16*]c1ccc(Br)cc1', '[5*]N1CCC[C@H]1[13*]', '[6*]C(=O)O'] | [['[1*]C(=O)[C@H](C)[C@@H]([4*])C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@H](C)[C@@H]([4*])C([6*])=O', '[11*]SC(C)=O', ['4', '11']], ['[6*]C(=O)O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[1*]C(=O)[C@H](C)[C@@H]([4*])C([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']]] |
CC(=O)OC[C@H]1O[C@@H](SSCc2cc(CSS[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)cc(CSS[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O | {
"ESOL (logS)": -28.6089398,
"LogP": 4.580100000000006,
"Molecular Weight": 1303.4639999999995,
"QED": 0.06605503726592495
} | C51H66O27S6 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', '[11*]SS[11*]', '[4*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', '[4*]C[8*]', '[11*]SS[11*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]([15*])[C@H]1[15*]', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(... | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1'... |
Cc1ccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)c(NN)c1 | {
"ESOL (logS)": -4.709438,
"LogP": 3.0754200000000003,
"Molecular Weight": 287.4069999999999,
"QED": 0.6489611893376832
} | C17H25N3O | ['[16*]c1ccc(C)cc1NN', '[1*]C([6*])=O', '[5*]N1CCC[C@@H]2CCCC[C@@H]21'] | [['[1*]C([6*])=O', '[5*]N1CCC[C@@H]2CCCC[C@@H]21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1NN', ['6', '16']]] |
CCOC(=O)C(C)NC(=O)c1cc(SC)ccc1Cl | {
"ESOL (logS)": -6.809408,
"LogP": 2.7433000000000014,
"Molecular Weight": 301.79499999999996,
"QED": 0.6709785278989134
} | C13H16ClNO3S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', '[11*]SC'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[11*]SC', '[16*]c1ccc(Cl)c([16*])c1', ['11', '16']]] |
CCOC(=O)N[C@@H](CN)C(=O)Nc1ccc2nc(N3CCNCC3)[nH]c(=O)c2c1.Cl.Cl | {
"ESOL (logS)": -6.494029000000001,
"LogP": 0.1882000000000008,
"Molecular Weight": 476.3650000000002,
"QED": 0.39595562551822944
} | C18H27Cl2N7O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CN', '[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2c(=O)[nH]1', '[5*]N1CCNCC1', 'Cl', 'Cl'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CN', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])CN', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCNCC1', '[14*]c1nc2ccc([16*])cc2c(=O)[nH]1', ['5', '14']], ['[5*]N[5*]', '[14... |
Cc1nc2nccc-2c(Nc2ccccc2C)[nH]1 | {
"ESOL (logS)": -4.527485,
"LogP": 3.269940000000001,
"Molecular Weight": 238.294,
"QED": 0.7200558604293494
} | C14H14N4 | ['[14*]c1[nH]c(C)nc2nccc1-2', '[5*]N[5*]', '[16*]c1ccccc1C'] | [['[5*]N[5*]', '[14*]c1[nH]c(C)nc2nccc1-2', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']]] |
COc1ccc(-c2cn(C)c3cc(S(=O)(=O)Nc4ncns4)ccc23)cc1C#N | {
"ESOL (logS)": -7.712133400000002,
"LogP": 3.377880000000001,
"Molecular Weight": 425.4950000000001,
"QED": 0.5248620926752622
} | C19H15N5O3S2 | ['[3*]OC', '[16*]c1ccc([16*])c(C#N)c1', '[12*]S(=O)(=O)c1ccc2c([16*])cn(C)c2c1', '[5*]N[5*]', '[14*]c1ncns1'] | [['[3*]OC', '[16*]c1ccc([16*])c(C#N)c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c([16*])cn(C)c2c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncns1', ['5', '14']], ['[16*]c1ccc([16*])c(C#N)c1', '[12*]S(=O)(=O)c1ccc2c([16*])cn(C)c2c1', ['16', '16']]] |
c1cncc(C[NH2+]Cc2ccc3c(c2)OCCCO3)c1 | {
"ESOL (logS)": -5.167403,
"LogP": 1.5064999999999995,
"Molecular Weight": 271.34,
"QED": 0.9166177097723252
} | C16H19N2O2+ | ['[16*]c1cccnc1', '[4*]C[8*]', '[5*][NH2+][5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCCCO2'] | [['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCCCO2', ['8', '16']]] |
O=C(CCS(=O)(=O)c1ccc(O)cc1)NC1CCCC1 | {
"ESOL (logS)": -6.005055200000001,
"LogP": 1.6148000000000002,
"Molecular Weight": 297.37600000000015,
"QED": 0.8646883876123704
} | C14H19NO4S | ['[1*]C(=O)CCS(=O)(=O)c1ccc(O)cc1', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)CCS(=O)(=O)c1ccc(O)cc1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']]] |
CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)c3cccc(Oc4ccccc4)c3)O[C@@H]1C2 | {
"ESOL (logS)": -13.395790600000005,
"LogP": 4.964800000000004,
"Molecular Weight": 573.5430000000002,
"QED": 0.30767816174035756
} | C33H44BN3O5 | ['[4*][C@@H](CCCCN)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*][C@@H](CCCCN)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H... |
Cc1nc(CC(=O)N2CCCC2c2n[nH]cc2C)cs1 | {
"ESOL (logS)": -5.0356516,
"LogP": 2.38924,
"Molecular Weight": 290.392,
"QED": 0.943805727709706
} | C14H18N4OS | ['[14*]c1csc(C)n1', '[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', '[14*]c1n[nH]cc1C'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[14*]c1csc(C)n1', ['8', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1n[nH]cc1C', ['13', '14']]] |
O=C(Nc1cnc2cnc(-c3cnn(Cc4ccccc4)c3)cn12)C1CCC1 | {
"ESOL (logS)": -7.5162894000000025,
"LogP": 3.3797000000000024,
"Molecular Weight": 372.43200000000013,
"QED": 0.5825726619622317
} | C21H20N6O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cn2c([14*])cnc2cn1', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[16*]c1ccccc1', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cn2c([14*])cnc2cn1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[14*]c1cn2c([14*])cnc2cn1', '[9*]n1cc([16*])cn1', ['14', '16']]] |
CC(C)(O)c1ccc(-c2cn(-c3c[nH]c4ncccc34)nn2)cc1 | {
"ESOL (logS)": -5.4920216,
"LogP": 3.0380000000000003,
"Molecular Weight": 319.36800000000005,
"QED": 0.6081028531413585
} | C18H17N5O | ['[8*]C(C)(C)O', '[16*]c1ccc([16*])cc1', '[9*]n1cc([14*])nn1', '[16*]c1c[nH]c2ncccc12'] | [['[8*]C(C)(C)O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cc([14*])nn1', '[16*]c1c[nH]c2ncccc12', ['9', '16']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1ccnc(NC(=O)Cc2csc(-c3ccsc3)n2)c1 | {
"ESOL (logS)": -6.726041200000001,
"LogP": 3.7562200000000026,
"Molecular Weight": 315.423,
"QED": 0.7973775684046989
} | C15H13N3OS2 | ['[14*]c1cc(C)ccn1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccsc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccsc1', ['14', '16']]] |
Cc1ccc(-c2nc3cc(S(=O)(=O)N4CCCC4)ccc3n2C)o1 | {
"ESOL (logS)": -5.715147400000001,
"LogP": 2.9262200000000016,
"Molecular Weight": 345.4240000000001,
"QED": 0.7318079472633675
} | C17H19N3O3S | ['[14*]c1ccc(C)o1', '[12*]S(=O)(=O)c1ccc2c(c1)nc([14*])n2C', '[5*]N1CCCC1'] | [['[5*]N1CCCC1', '[12*]S(=O)(=O)c1ccc2c(c1)nc([14*])n2C', ['5', '12']], ['[14*]c1ccc(C)o1', '[12*]S(=O)(=O)c1ccc2c(c1)nc([14*])n2C', ['14', '14']]] |
O=C(CNC(=O)c1ccc(Oc2cccnc2)cc1)NC1CC1 | {
"ESOL (logS)": -7.0001632,
"LogP": 1.8822999999999999,
"Molecular Weight": 311.34100000000007,
"QED": 0.8534004139139237
} | C17H17N3O3 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1cccnc1', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6'... |
COc1ccc(-c2nnc3sc(COc4ccc(C)cc4)nn23)cc1 | {
"ESOL (logS)": -7.6247544000000005,
"LogP": 3.748820000000002,
"Molecular Weight": 352.41900000000004,
"QED": 0.5473438818523588
} | C18H16N4O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1nn2c([14*])nnc2s1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(C)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1nn2c([14*])nnc2s1', ['8', '14']], ['[14*]c1nn2c([14*])nnc2s1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1ccc(C2=C(c3ccc(C)cc3)c3cc(C)ccc3C2=O)cc1 | {
"ESOL (logS)": -6.898796400000004,
"LogP": 5.767260000000006,
"Molecular Weight": 324.42300000000006,
"QED": 0.5848534075501682
} | C24H20O | ['Cc1ccc(C2=C(c3ccc(C)cc3)c3cc(C)ccc3C2=O)cc1'] | [] |
CCCC(C)NC(=O)c1ccc(NC(=O)CC)cc1 | {
"ESOL (logS)": -7.5032936,
"LogP": 2.953500000000001,
"Molecular Weight": 262.353,
"QED": 0.8277308200910284
} | C15H22N2O2 | ['[4*]C(C)CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
COc1cccc(-c2nnc(NC(=O)CCOc3ccccc3)o2)c1 | {
"ESOL (logS)": -8.6482402,
"LogP": 3.152800000000002,
"Molecular Weight": 339.351,
"QED": 0.7114276278833983
} | C18H17N3O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1nnc([14*])o1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
N#Cc1c(COC(=O)c2n[nH]c(=O)c3ccccc23)cn2ccccc12 | {
"ESOL (logS)": -5.2476684,
"LogP": 2.4044800000000004,
"Molecular Weight": 344.33000000000004,
"QED": 0.575271869884224
} | C19H12N4O3 | ['[16*]c1cn2ccccc2c1C#N', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1n[nH]c(=O)c2ccccc12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1n[nH]c(=O)c2ccccc12', ['6', '14']], ['[4*]C[8*]', '[16*]c1cn2ccccc2c1C#N', ['8', '16']]] |
CN(C)c1cc(C(=O)NC2(C)Cc3ccccc3C2)ccn1 | {
"ESOL (logS)": -5.1613802,
"LogP": 2.4349000000000007,
"Molecular Weight": 295.38599999999997,
"QED": 0.9457067706320876
} | C18H21N3O | ['[5*]N(C)C', '[14*]c1cc([16*])ccn1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1(C)Cc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1(C)Cc2ccccc2C1', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']]] |
CC(C(=O)Nc1ccc(Oc2ccccc2)cc1)n1cncn1 | {
"ESOL (logS)": -7.115877200000001,
"LogP": 3.270100000000001,
"Molecular Weight": 308.341,
"QED": 0.7851302195457209
} | C17H16N4O2 | ['[1*]C(=O)C([8*])C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1', '[9*]n1cncn1'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C([8*])C', '[9*]n1cncn1', ['8', '9']]] |
Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1Nc1nc2cnccc2[nH]1 | {
"ESOL (logS)": -8.132299800000002,
"LogP": 4.901400000000003,
"Molecular Weight": 436.5190000000002,
"QED": 0.47408940367234886
} | C26H24N6O | ['[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[16*]c1ccc(C#N)cc1', '[5*]N[5*]', '[14*]c1nc2cnccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2cnccc2[nH]1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccc(C#N)cc1', ['15', '16']]] |
NS(=O)(=O)c1nc2ccc(OC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Oc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)CC(=O)O)cc2s1 | {
"ESOL (logS)": -17.481833800000008,
"LogP": -1.1283999999999919,
"Molecular Weight": 817.8590000000003,
"QED": 0.05203523019319819
} | C28H31N7O14S4 | ['[16*]c1ccc2nc(S(N)(=O)=O)sc2c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CC(=O)O', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc2nc(S(N)(=O)=O)sc2c1', '[4*]CC(=O)O', '[4*]CC(=O)O'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc2nc(S(N)(=O)=O)sc2c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2nc(S(N)(=O)=O)sc2c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C... |
CC(C)C[C@@H](CN(CC(=O)N[C@@H](CCCCN)CN(CC(N)=O)C(=O)CCc1ccccc1)C(=O)CCc1ccccc1)NC(=O)CN(C[C@H](CCCCN)NC(=O)CN(C[C@H](CCCCN)NC(=O)CN(C[C@H](CC(C)C)NC(=O)CN(C[C@H](CCCCN)NC(=O)CN(C[C@@H](N)CCCCN)C(=O)CCc1ccccc1)C(=O)CCc1ccccc1)C(=O)CCc1ccccc1)C(=O)CCc1ccccc1)C(=O)CCc1ccccc1 | {
"ESOL (logS)": -74.6743506,
"LogP": 8.674800000000003,
"Molecular Weight": 2110.8429999999994,
"QED": 0.01584641215870357
} | C119H176N20O14 | ['[4*]C[C@@H]([4*])CC(C)C', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[C@@H]([4*])CCCCN', '[5*]N([5*])[5*]', '[4*]CC(N)=O', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]C[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5... | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1... |
CC(C)c1cc(C(=O)N2CCc3ccccc3C2)c(O)c(O)c1O | {
"ESOL (logS)": -4.856695000000002,
"LogP": 3.1253000000000033,
"Molecular Weight": 327.38,
"QED": 0.7403589914986592
} | C19H21NO4 | ['[8*]C(C)C', '[16*]c1cc([16*])c(O)c(O)c1O', '[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(O)c(O)c1O', ['6', '16']], ['[8*]C(C)C', '[16*]c1cc([16*])c(O)c(O)c1O', ['8', '16']]] |
CCCN(C(=O)c1ccccc1SC)[C@H]1CCNC1 | {
"ESOL (logS)": -6.654448200000001,
"LogP": 2.6226000000000003,
"Molecular Weight": 278.421,
"QED": 0.8404082909389435
} | C15H22N2OS | ['[4*]CCC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[11*]SC', '[15*][C@H]1CCNC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*][C@H]1CCNC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[11*]SC', '[16*]c1ccccc1[16*]', ['11', '16']]] |
Cc1sc(=O)n(CC(=O)NCCC23CC4CC(CC(C4)C2)C3)c1C | {
"ESOL (logS)": -7.417858600000002,
"LogP": 3.249340000000002,
"Molecular Weight": 348.51200000000017,
"QED": 0.8879045566402857
} | C19H28N2O2S | ['[9*]n1c(C)c(C)sc1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)c(C)sc1=O', ['8', '9']], ['[4*]CC[8*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['8', '15']]] |
CC(C)C(=O)N1CCC(C(=O)N(C)Cc2cccc(C#N)c2)CC1 | {
"ESOL (logS)": -6.151160000000001,
"LogP": 2.4112800000000005,
"Molecular Weight": 327.4280000000001,
"QED": 0.8528547630216602
} | C19H25N3O2 | ['[1*]C(=O)C(C)C', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C(=O)C(C)C', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccc(C#N)c1', ['8', '16']]] |
Cn1cc(C(=O)c2ccc(F)cc2)cc1/C=C/C(=O)NO | {
"ESOL (logS)": -5.3970176,
"LogP": 1.9138,
"Molecular Weight": 288.27799999999996,
"QED": 0.3905889149575217
} | C15H13FN2O3 | ['[7*]=Cc1cc([16*])cn1C', '[6*]C([6*])=O', '[16*]c1ccc(F)cc1', '[7*]=CC(=O)NO'] | [['[6*]C([6*])=O', '[7*]=Cc1cc([16*])cn1C', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[7*]=Cc1cc([16*])cn1C', '[7*]=CC(=O)NO', ['7', '7']]] |
Cc1ccc(-c2cnc(N(Cc3ccc(C(=O)NO)cc3)CC(C)C)s2)cc1 | {
"ESOL (logS)": -10.097349200000004,
"LogP": 4.900120000000004,
"Molecular Weight": 395.52800000000013,
"QED": 0.4410624136438497
} | C22H25N3O2S | ['[16*]c1ccc(C)cc1', '[14*]c1cnc([14*])s1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)NO', '[4*]CC(C)C'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1cnc([14*])s1', ['5', '14']], ['[6*]C(=O)NO', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1cnc([14*])s1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
COCC1CCC2C(CCN2S(=O)(=O)c2ccccc2)O1 | {
"ESOL (logS)": -5.5021666,
"LogP": 1.6435999999999995,
"Molecular Weight": 311.403,
"QED": 0.8481521047269023
} | C15H21NO4S | ['[3*]OC', '[4*]C[8*]', '[5*]N1CCC2OC([13*])CCC21', '[12*]S(=O)(=O)c1ccccc1'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N1CCC2OC([13*])CCC21', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[4*]C[8*]', '[5*]N1CCC2OC([13*])CCC21', ['8', '13']]] |
NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 | {
"ESOL (logS)": -25.148441999999992,
"LogP": -1.4442000000000101,
"Molecular Weight": 1044.2399999999996,
"QED": 0.014558353003797339
} | C51H69N19O6 | ['[4*][C@@H](CCCN=C(N)N)C(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1c[nH]c2... | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](CCCN=C(N)N)C(N... |
Cc1ccc(-c2nn3c(-c4ccco4)nnc3c3ccccc23)cc1S(=O)(=O)NCC1CCCO1 | {
"ESOL (logS)": -9.222492000000004,
"LogP": 3.970220000000003,
"Molecular Weight": 489.55700000000036,
"QED": 0.3840752390189611
} | C25H23N5O4S | ['[12*]S(=O)(=O)c1cc([16*])ccc1C', '[14*]c1nn2c([14*])nnc2c2ccccc12', '[14*]c1ccco1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['5', '12']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[14*]c1nn2c([14*])nnc2c2ccccc12', '[14*]c1ccco1', ['14', '14']], ['[14*]c1nn2c([14*])nnc2c2ccccc12', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['14', '16']]] |
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